1H-imidazole-2-sulfonyl chloride hydrochloride

• ChemBase ID: 294818
• Molecular Formular: C3H4Cl2N2O2S
• Molecular Mass: 203.04706
• Monoisotopic Mass: 201.93705374
• SMILES: O=S(=O)(c1ncc[nH]1)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1ncc[nH]1.Cl
• InChI: InChI=1S/C3H3ClN2O2S.ClH/c4-9(7,8)3-5-1-2-6-3;/h1-2H,(H,5,6);1H
• InChIKey: PLUHSJKCLGXHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-2-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 1H-imidazole-2-sulfonyl chloride hydrochloride
• Synonyms: 1H-Imidazole-2-sulfonyl chloride hydrochloride

Database IDs

• CAS Number: 877861-76-2
• PubChem SID: 180680349
• PubChem CID: 71302078

CALCULATED PROPERTIES

• Acid pKa: 6.6518235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45688033
• LogD (pH = 7.4): -0.2520037
• Log P: 0.48532882
• Molar Refractivity: 32.6803 cm^3
• Polarizability: 13.428398 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%